Research workbench
Clostridium botulinum neurotoxin serotype a light chain inhibited by a chiral hydroxamic acid
Analyse Clostridium botulinum neurotoxin serotype a light chain inhibited by a chiral… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 7N18
- Type
- protein
- Length
- 793 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Botulinum neurotoxin type a
- UniProt
- P0DPI1
- Ligands
- C7I, C8I, ZN
- Pockets
- 8 · best druggability 0.77
Structure
x-ray diffraction · 2 distinct chains · 32% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Botulinum neurotoxin type a | protein | 396 | 33% helix, 19% strand | P0DPI1 |
| B | Botulinum neurotoxin type a | protein | 397 | 31% helix, 18% strand | P0DPI1 |
Ligands and binding sites
- C7I · (3R)-3-(4-chlorophenyl)-N,5-dihydroxypentanamide · ligand · chains B
- C8I · (3S)-3-(4-chlorophenyl)-N,5-dihydroxypentanamide · ligand · chains B
- ZN · Zinc ion · metal · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1049 | 0.77 | 0.79 | 74 | empty |
| 2 | 285 | 0.63 | 0.80 | 34 | empty |
| 3 | 287 | 0.61 | 0.79 | 44 | C7I, C8I |
| 4 | 209 | 0.54 | 0.78 | 34 | empty |
| 5 | 164 | 0.53 | 0.80 | 26 | empty |
Interfaces
1 interface between chains.
- A–B · 1775 Ų buried · 26 hydrogen bonds · protein-protein
Compared structures
- 7N18 · Clostridium botulinum Neurotoxin Serotype A Light Chain Inhibited by a Chiral Hydroxamic… · the same entry in another collection · chain A against A, TM-score 1.00
- P0DPI1 · AlphaFold monomer V2.0 prediction for botulinum neurotoxin type a (P0DPI1) · a predicted model of the same protein · chain A against A, TM-score 0.96
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt P0DPI1
- Elsewhere: RCSB PDB 7N18 · PDBe 7N18 · UniProt P0DPI1
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.